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ENAMINE-ZINC03480995

 MMsINC code: MMs01466014
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NC(CCC)C)=O
InChI:   InChI=1/C21H26N2O5S/c1-4-8-16(2)22-20(24)15-28-21(25)17-11-13-19(14-12-17)29(26,27)23(3)18-9-6-5-7-10-18/h5-7,9-14,16H,4,8,15H2,1-3H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -5.04801  SlogP: 2.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498773  Sterimol/B1: 2.7154  Sterimol/B2: 3.56905  Sterimol/B3: 5.14834
  Sterimol/B4: 7.31128  Sterimol/L: 21.4603 
 
 Surface and Volume Properties
  Accessible surface: 721.27  Positive charged surface: 453.928  Negative charged surface: 267.342  Volume: 392.625
  Hydrophobic surface: 550.11  Hydrophilic surface: 171.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.